1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate

C11H10ClNO6 — CID 18413220

IUPAC1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate
SMILESCOC(=O)C(C)C(=O)Oc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO6/c1-6(10(14)18-2)11(15)19-8-5-3-4-7(12)9(8)13(16)17/h3-6H,1-2H3
InChIKeyUVYHTOPJPCBQJF-UHFFFAOYSA-N
MW287.66 g/mol
LogP1.96
Rot. Bonds4

About 1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate

1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate (PubChem CID 18413220) has the molecular formula C11H10ClNO6 and a molecular weight of 287.66 g/mol. Its IUPAC name is 1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate.

Molecular Properties

Compound Name1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate
PubChem CID18413220
Molecular FormulaC11H10ClNO6
Molecular Weight287.66 g/mol
Exact Mass287.02
IUPAC Name1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate
SMILESCOC(=O)C(C)C(=O)Oc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO6/c1-6(10(14)18-2)11(15)19-8-5-3-4-7(12)9(8)13(16)17/h3-6H,1-2H3
InChIKeyUVYHTOPJPCBQJF-UHFFFAOYSA-N
XLogP1.96
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-(2-methylpropoxy)-2-nitrobenzene
CID 104835274
3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate
CID 57097256
2-(3-chloro-2-nitrophenoxy)benzamide
CID 104835314
methyl 2-(2-chloro-6-nitrophenoxy)propanoate
CID 107716272
methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103958033
(3-chloro-2-nitrophenyl) dihydrogen phosphate
CID 67408002
1-chloro-2-nitro-3-(trichloromethoxy)benzene
CID 23344175
[3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate
CID 69337472
1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene
CID 113458813
(2-chlorophenyl) (2S)-2-(methylamino)propanoate
CID 175000753
methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate
CID 62083904
3-(3-chloro-2-nitrophenoxy)-2-methylpyridine
CID 104835444

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate?
The IUPAC name of 1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate (CID 18413220) is 1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate.
What is the SMILES notation for 1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate?
The canonical SMILES for 1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate is COC(=O)C(C)C(=O)Oc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate?
The InChIKey is UVYHTOPJPCBQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO6/c1-6(10(14)18-2)11(15)19-8-5-3-4-7(12)9(8)13(16)17/h3-6H,1-2H3.
What are the key properties of 1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate?
1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate has a molecular weight of 287.66 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate is sourced from PubChem (CID 18413220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).